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BMRB: 26004

5FZX

HIGH RESOLUTION SOLUTION NMR STRUCTURE OF THE SPIDER VENOM PEPTIDE U5-SCYTOTOXIN-STH1A

Authors

Assembly

U5-scytotoxin-Sth1a

Entity

1. U5-scytotoxin-Sth1a (polymer, Thiol state: all disulfide bound), 36 monomers, 3920.303 Da Detail

DETPDECVTR GNFCATPEVH GDWCCGSLKC VSNSCR

Formula weight

3920.303 Da

Source organism

Scytodes thoracica

Exptl. method

Refine. method

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete1

Sequence coverage: 100.0 %, Completeness: 98.1 %, Completeness (bb): 97.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	98.1 % (364 of 371)	98.4 % (188 of 191)	99.3 % (142 of 143)	91.9 % (34 of 37)
Backbone	97.6 % (207 of 212)	97.3 % (71 of 73)	99.0 % (104 of 105)	94.1 % (32 of 34)
Sidechain	99.0 % (190 of 192)	99.2 % (117 of 118)	100.0 % (71 of 71)	66.7 % (2 of 3)
Aromatic	92.3 % (24 of 26)	92.3 % (12 of 13)	100.0 % (12 of 12)	0.0 % (0 of 1)
Methyl	100.0 % (24 of 24)	100.0 % (12 of 12)	100.0 % (12 of 12)

1. U5-scytotoxin-Sth1a

DETPDECVTR GNFCATPEVH GDWCCGSLKC VSNSCR

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXE	[U-98% 13C; U-98% 15N]		0.32 (±1.0E-4) mM

Chem. Shift Complete2

Sequence coverage: 100.0 %, Completeness: 81.4 %, Completeness (bb): 76.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	81.4 % (604 of 742)	98.7 % (377 of 382)	54.9 % (157 of 286)	94.6 % (70 of 74)
Backbone	76.2 % (323 of 424)	97.9 % (143 of 146)	54.8 % (115 of 210)	95.6 % (65 of 68)
Sidechain	83.1 % (319 of 384)	99.2 % (234 of 236)	56.3 % (80 of 142)	83.3 % (5 of 6)
Aromatic	73.1 % (38 of 52)	96.2 % (25 of 26)	50.0 % (12 of 24)	50.0 % (1 of 2)
Methyl	83.3 % (40 of 48)	100.0 % (24 of 24)	66.7 % (16 of 24)

1. U5-scytotoxin-Sth1a

DETPDECVTR GNFCATPEVH GDWCCGSLKC VSNSCR

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
2	SYTXE	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

Protein Blocks Logo

Calculated from 20 models in PDB: 5FZX, Strand ID: A Detail

Release date

2016-05-31

Citation

Characterization of Three Venom Peptides from the Spitting Spider Scytodes thoracica
Ariki, N.K., Munoz, L.E., Armitage, E.L., Goodstein, F.R., George, K., Smith, V., Vetter, I., Herzig, V., King, G.F., Loening, N.M.
PLoS One (2016), 11, e0156291-e0156291, PubMed 27227898 , DOI 10.1371/journal.pone.0156291 , Abstract

Related entities 1. U5-scytotoxin-Sth1a, : 1 : 2 entities Detail

Experiments performed 32 experiments Detail

1 3D HNCO

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXE	[U-98% 13C; U-98% 15N]		0.32 (±1.0E-4) mM

2 HNCACO (H[N[ca[CO]]])

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXE	[U-98% 13C; U-98% 15N]		0.32 (±1.0E-4) mM

3 HNCOCACB (H[N[co[{CA|ca[C]}]]])

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXE	[U-98% 13C; U-98% 15N]		0.32 (±1.0E-4) mM

4 3D HNCACB

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXE	[U-98% 13C; U-98% 15N]		0.32 (±1.0E-4) mM

5 2D 1H-13C HSQC/HMQC

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXE	[U-98% 13C; U-98% 15N]		0.32 (±1.0E-4) mM

6 2D 1H-13C HSQC/HMQC

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXE	[U-98% 13C; U-98% 15N]		0.32 (±1.0E-4) mM

7 2D 1H-13C HSQC/HMQC

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXE	[U-98% 13C; U-98% 15N]		0.32 (±1.0E-4) mM

8 2D 1H-13C HSQC/HMQC

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXE	[U-98% 13C; U-98% 15N]		0.32 (±1.0E-4) mM

9 2D 1H-15N HSQC/HMQC

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
2	SYTXE	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

10 2D 1H-15N HSQC/HMQC

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
2	SYTXE	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

11 2D 1H-1H TOCSY

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
2	SYTXE	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

12 2D 1H-1H NOESY

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
2	SYTXE	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

13 3D 1H-15N NOESY

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
2	SYTXE	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

14 3D 1H-15N TOCSY

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
2	SYTXE	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

15 2D 1H-15N HSQC/HMQC

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXE	[U-98% 13C; U-98% 15N]		0.32 (±1.0E-4) mM

16 3D HCCH-TOCSY

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXE	[U-98% 13C; U-98% 15N]		0.32 (±1.0E-4) mM

17 13C CT-HSQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000320 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.32 (±0.1) mM

18 13C HSQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000320 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.32 (±0.1) mM

19 13C AROMATIC HSQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000320 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.32 (±0.1) mM

20 13C AROMATIC HSQC2

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000320 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.32 (±0.1) mM

21 15N HMQC (13C/15N SAMPLE)

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000320 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.32 (±0.1) mM

22 HCCH TOCSY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000320 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.32 (±0.1) mM

23 HNCACB

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000320 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.32 (±0.1) mM

24 HNCACO

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000320 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.32 (±0.1) mM

25 HNCO

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000320 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.32 (±0.1) mM

26 HNCOCACB

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000320 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.32 (±0.1) mM

27 15N HMQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
4	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.40 (±0.1) mM

28 15N HMQC2

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
4	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.40 (±0.1) mM

29 15N HSQC-NOESY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
4	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.40 (±0.1) mM

30 15N HSQC-TOCSY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
4	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.40 (±0.1) mM

31 1H NOESY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
4	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.40 (±0.1) mM

32 1H TOCSY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U5-scytotoxin-Sth1a 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
4	U5-scytotoxin-Sth1a	[U-13C; U-15N]		0.40 (±0.1) mM

nullKeywords ICK, TOXIN, spider venom peptide